(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

• ChemBase编号: 119501
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: [C@@]12(C([C@@](C(=O)O)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: C=C1CCC2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
• InChIKey: ZQHJXKYYELWEOK-NGWLPYQTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: (1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid

登记号

• PubChem SID: 162107629
• PubChem CID: 12309029

理论计算性质

• Acid pKa: 4.9583945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.484395
• LogD (pH = 7.4): 2.7261736
• Log P: 5.1352468
• 摩尔折射率: 90.0041 cm^3
• 极化性: 35.38864 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds